2019-01-25 11:39:31 +01:00
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Index of Providers
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------------------
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2019-03-07 17:49:59 +01:00
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.. hlist::
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* :c:data:`abs_psi_coef_max`
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* :c:data:`abs_psi_coef_min`
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* :c:data:`act_bitmask`
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* :c:data:`alpha_knowles`
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* :c:data:`angular_quadrature_points`
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* :c:data:`ao_cart_to_sphe_coef`
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* :c:data:`ao_cart_to_sphe_inv`
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* :c:data:`ao_cart_to_sphe_num`
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* :c:data:`ao_cart_to_sphe_overlap`
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* :c:data:`ao_cartesian`
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* :c:data:`ao_coef`
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* :c:data:`ao_coef_normalization_factor`
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* :c:data:`ao_coef_normalization_libint_factor`
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* :c:data:`ao_coef_normalized`
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* :c:data:`ao_coef_normalized_ordered`
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* :c:data:`ao_coef_normalized_ordered_transp`
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* :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
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* :c:data:`ao_deriv2_x`
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* :c:data:`ao_deriv2_y`
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* :c:data:`ao_deriv2_z`
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* :c:data:`ao_deriv_1_x`
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* :c:data:`ao_deriv_1_y`
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* :c:data:`ao_deriv_1_z`
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* :c:data:`ao_dipole_x`
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* :c:data:`ao_dipole_y`
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* :c:data:`ao_dipole_z`
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* :c:data:`ao_effective_one_e_potential`
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* :c:data:`ao_effective_one_e_potential_without_kin`
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* :c:data:`ao_expo`
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* :c:data:`ao_expo_ordered`
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* :c:data:`ao_expo_ordered_transp`
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* :c:data:`ao_expo_ordered_transp_per_nucl`
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* :c:data:`ao_integrals_cache`
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* :c:data:`ao_integrals_cache_max`
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* :c:data:`ao_integrals_cache_min`
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* :c:data:`ao_integrals_erf_cache`
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* :c:data:`ao_integrals_erf_cache_max`
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* :c:data:`ao_integrals_erf_cache_min`
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* :c:data:`ao_integrals_erf_map`
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* :c:data:`ao_integrals_map`
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* :c:data:`ao_integrals_n_e`
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* :c:data:`ao_integrals_n_e_per_atom`
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* :c:data:`ao_integrals_threshold`
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* :c:data:`ao_kinetic_integrals`
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* :c:data:`ao_l`
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* :c:data:`ao_l_char`
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* :c:data:`ao_l_char_space`
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* :c:data:`ao_l_max`
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* :c:data:`ao_md5`
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* :c:data:`ao_nucl`
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* :c:data:`ao_num`
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* :c:data:`ao_one_e_integrals`
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* :c:data:`ao_one_e_integrals_diag`
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* :c:data:`ao_ortho_canonical_coef`
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* :c:data:`ao_ortho_canonical_coef_inv`
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* :c:data:`ao_ortho_canonical_nucl_elec_integrals`
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* :c:data:`ao_ortho_canonical_num`
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* :c:data:`ao_ortho_canonical_overlap`
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* :c:data:`ao_ortho_lowdin_coef`
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* :c:data:`ao_ortho_lowdin_nucl_elec_integrals`
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* :c:data:`ao_ortho_lowdin_overlap`
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* :c:data:`ao_overlap`
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* :c:data:`ao_overlap_abs`
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* :c:data:`ao_overlap_x`
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* :c:data:`ao_overlap_y`
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* :c:data:`ao_overlap_z`
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* :c:data:`ao_potential_alpha_xc`
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* :c:data:`ao_potential_beta_xc`
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* :c:data:`ao_power`
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* :c:data:`ao_power_ordered_transp_per_nucl`
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* :c:data:`ao_prim_num`
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* :c:data:`ao_prim_num_max`
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* :c:data:`ao_pseudo_integrals`
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* :c:data:`ao_pseudo_integrals_local`
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* :c:data:`ao_pseudo_integrals_non_local`
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* :c:data:`ao_spread_x`
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* :c:data:`ao_spread_y`
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* :c:data:`ao_spread_z`
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* :c:data:`ao_two_e_integral_alpha`
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* :c:data:`ao_two_e_integral_beta`
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* :c:data:`ao_two_e_integral_erf_schwartz`
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* :c:data:`ao_two_e_integral_schwartz`
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* :c:data:`ao_two_e_integrals_erf_in_map`
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* :c:data:`ao_two_e_integrals_in_map`
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* :c:data:`aos_dsr_vc_alpha_pbe_w`
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* :c:data:`aos_dsr_vc_beta_pbe_w`
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* :c:data:`aos_dsr_vx_alpha_pbe_w`
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* :c:data:`aos_dsr_vx_beta_pbe_w`
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* :c:data:`aos_dsr_vxc_alpha_pbe_w`
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* :c:data:`aos_dsr_vxc_beta_pbe_w`
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* :c:data:`aos_dvc_alpha_pbe_w`
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* :c:data:`aos_dvc_beta_pbe_w`
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* :c:data:`aos_dvx_alpha_pbe_w`
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* :c:data:`aos_dvx_beta_pbe_w`
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* :c:data:`aos_dvxc_alpha_pbe_w`
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* :c:data:`aos_dvxc_beta_pbe_w`
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* :c:data:`aos_grad_in_r_array`
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* :c:data:`aos_grad_in_r_array_transp`
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* :c:data:`aos_grad_in_r_array_transp_xyz`
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* :c:data:`aos_in_r_array`
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* :c:data:`aos_in_r_array_transp`
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* :c:data:`aos_lapl_in_r_array`
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* :c:data:`aos_lapl_in_r_array_transp`
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* :c:data:`aos_sr_vc_alpha_lda_w`
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* :c:data:`aos_sr_vc_alpha_pbe_w`
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* :c:data:`aos_sr_vc_beta_lda_w`
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* :c:data:`aos_sr_vc_beta_pbe_w`
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* :c:data:`aos_sr_vx_alpha_lda_w`
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* :c:data:`aos_sr_vx_alpha_pbe_w`
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* :c:data:`aos_sr_vx_beta_lda_w`
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* :c:data:`aos_sr_vx_beta_pbe_w`
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* :c:data:`aos_sr_vxc_alpha_lda_w`
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* :c:data:`aos_sr_vxc_alpha_pbe_w`
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* :c:data:`aos_sr_vxc_beta_lda_w`
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* :c:data:`aos_sr_vxc_beta_pbe_w`
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* :c:data:`aos_vc_alpha_lda_w`
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* :c:data:`aos_vc_alpha_pbe_w`
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* :c:data:`aos_vc_beta_lda_w`
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* :c:data:`aos_vc_beta_pbe_w`
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* :c:data:`aos_vx_alpha_lda_w`
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* :c:data:`aos_vx_alpha_pbe_w`
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* :c:data:`aos_vx_beta_lda_w`
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* :c:data:`aos_vx_beta_pbe_w`
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* :c:data:`aos_vxc_alpha_lda_w`
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* :c:data:`aos_vxc_alpha_pbe_w`
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* :c:data:`aos_vxc_beta_lda_w`
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* :c:data:`aos_vxc_beta_pbe_w`
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* :c:data:`barycentric_electronic_energy`
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* :c:data:`big_array_coulomb_integrals`
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* :c:data:`big_array_exchange_integrals`
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* :c:data:`binom`
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* :c:data:`binom_int`
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* :c:data:`binom_int_transp`
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* :c:data:`binom_transp`
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* :c:data:`c0_weight`
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* :c:data:`cart_to_sphe_0`
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* :c:data:`cart_to_sphe_1`
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* :c:data:`cart_to_sphe_2`
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* :c:data:`cart_to_sphe_3`
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* :c:data:`cart_to_sphe_4`
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* :c:data:`cart_to_sphe_5`
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* :c:data:`cart_to_sphe_6`
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* :c:data:`cart_to_sphe_7`
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* :c:data:`cart_to_sphe_8`
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* :c:data:`cart_to_sphe_9`
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* :c:data:`cas_bitmask`
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* :c:data:`center_of_mass`
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* :c:data:`ci_eigenvectors`
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* :c:data:`ci_electronic_energy`
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* :c:data:`ci_energy`
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* :c:data:`ci_s2`
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* :c:data:`closed_shell_ref_bitmask`
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* :c:data:`coef_hf_selector`
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* :c:data:`core_bitmask`
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* :c:data:`core_energy`
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* :c:data:`core_energy_erf`
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* :c:data:`core_fock_operator`
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* :c:data:`core_fock_operator_erf`
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* :c:data:`core_inact_act_bitmask_4`
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* :c:data:`core_inact_virt_bitmask`
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* :c:data:`correlation_energy_ratio_max`
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* :c:data:`correlation_functional`
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* :c:data:`damping_for_rs_dft`
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* :c:data:`data_energy_proj`
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* :c:data:`data_energy_var`
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* :c:data:`data_one_e_dm_alpha_mo`
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* :c:data:`data_one_e_dm_beta_mo`
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* :c:data:`davidson_criterion`
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* :c:data:`davidson_sze_max`
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* :c:data:`degree_max_generators`
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* :c:data:`degree_max_integration_lebedev`
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* :c:data:`del_bitmask`
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* :c:data:`delta_e_per_selector`
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* :c:data:`density_for_dft`
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* :c:data:`det_alpha_norm`
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* :c:data:`det_beta_norm`
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* :c:data:`det_to_occ_pattern`
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* :c:data:`dft_type`
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* :c:data:`diag_algorithm`
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* :c:data:`diagonal_h_matrix_on_psi_det`
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* :c:data:`dim_list_act_orb`
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* :c:data:`dim_list_core_orb`
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* :c:data:`dim_list_del_orb`
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* :c:data:`dim_list_inact_orb`
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* :c:data:`dim_list_virt_orb`
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* :c:data:`disk_access_nuclear_repulsion`
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* :c:data:`disk_based_davidson`
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* :c:data:`distributed_davidson`
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* :c:data:`do_ddci`
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* :c:data:`do_direct_integrals`
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* :c:data:`do_only_1h1p`
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* :c:data:`do_pseudo`
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* :c:data:`do_pt2`
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* :c:data:`double_exc_bitmask`
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* :c:data:`double_index_selectors`
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* :c:data:`dr_radial_integral`
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* :c:data:`dressed_column_idx`
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* :c:data:`dressing_column_h`
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* :c:data:`dressing_column_s`
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* :c:data:`dtranspose`
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* :c:data:`e_corr_double_only`
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* :c:data:`e_corr_per_selectors`
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* :c:data:`e_corr_second_order`
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* :c:data:`e_correlation_dft`
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* :c:data:`e_exchange_dft`
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* :c:data:`effective_one_e_potential`
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* :c:data:`effective_one_e_potential_without_kin`
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* :c:data:`eigenvalues_fock_matrix_ao`
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* :c:data:`eigenvectors_fock_matrix_ao`
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* :c:data:`eigenvectors_fock_matrix_mo`
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* :c:data:`elec_alpha_num`
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* :c:data:`elec_beta_num`
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* :c:data:`elec_num`
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* :c:data:`elec_num_tab`
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* :c:data:`element_mass`
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* :c:data:`element_name`
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* :c:data:`energy_c`
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* :c:data:`energy_c_lda`
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* :c:data:`energy_c_none`
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* :c:data:`energy_c_pbe`
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* :c:data:`energy_c_sr_lda`
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* :c:data:`energy_c_sr_pbe`
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* :c:data:`energy_iterations`
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* :c:data:`energy_sr_c_lda`
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* :c:data:`energy_sr_c_pbe`
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* :c:data:`energy_sr_x_lda`
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* :c:data:`energy_sr_x_pbe`
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* :c:data:`energy_x`
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* :c:data:`energy_x_lda`
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* :c:data:`energy_x_none`
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* :c:data:`energy_x_pbe`
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* :c:data:`energy_x_sr_lda`
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* :c:data:`energy_x_sr_pbe`
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* :c:data:`exc_degree_per_selectors`
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* :c:data:`exchange_functional`
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* :c:data:`expected_s2`
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* :c:data:`extra_e_contrib_density`
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* :c:data:`extrapolate_fock_matrix`
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* :c:data:`extrapolated_energy`
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* :c:data:`ezfio_filename`
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* :c:data:`ezfio_work_dir`
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* :c:data:`fact_inv`
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* :c:data:`file_lock`
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* :c:data:`final_grid_points`
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* :c:data:`final_weight_at_r`
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* :c:data:`final_weight_at_r_vector`
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* :c:data:`fock_matrix_alpha_no_xc_ao`
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* :c:data:`fock_matrix_ao`
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* :c:data:`fock_matrix_ao_alpha`
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* :c:data:`fock_matrix_ao_beta`
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* :c:data:`fock_matrix_beta_no_xc_ao`
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* :c:data:`fock_matrix_diag_mo`
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|
|
|
* :c:data:`fock_matrix_energy`
|
|
|
|
|
* :c:data:`fock_matrix_mo`
|
|
|
|
|
* :c:data:`fock_matrix_mo_alpha`
|
|
|
|
|
* :c:data:`fock_matrix_mo_beta`
|
|
|
|
|
* :c:data:`fock_operator_closed_shell_ref_bitmask`
|
|
|
|
|
* :c:data:`fock_wee_closed_shell`
|
|
|
|
|
* :c:data:`fps_spf_matrix_ao`
|
|
|
|
|
* :c:data:`fps_spf_matrix_mo`
|
|
|
|
|
* :c:data:`frozen_orb_scf`
|
|
|
|
|
* :c:data:`full_ijkl_bitmask`
|
|
|
|
|
* :c:data:`full_ijkl_bitmask_4`
|
|
|
|
|
* :c:data:`gauleg_t2`
|
|
|
|
|
* :c:data:`gauleg_w`
|
|
|
|
|
* :c:data:`general_primitive_integral`
|
|
|
|
|
* :c:data:`general_primitive_integral_erf`
|
|
|
|
|
* :c:data:`generators_bitmask`
|
|
|
|
|
* :c:data:`generators_bitmask_restart`
|
|
|
|
|
* :c:data:`gga_sr_type_functionals`
|
|
|
|
|
* :c:data:`gga_type_functionals`
|
|
|
|
|
* :c:data:`give_polynomial_mult_center_one_e_erf`
|
|
|
|
|
* :c:data:`give_polynomial_mult_center_one_e_erf_opt`
|
|
|
|
|
* :c:data:`global_selection_buffer`
|
|
|
|
|
* :c:data:`global_selection_buffer_lock`
|
|
|
|
|
* :c:data:`grid_points_per_atom`
|
|
|
|
|
* :c:data:`grid_points_radial`
|
|
|
|
|
* :c:data:`grid_type_sgn`
|
|
|
|
|
* :c:data:`h0_type`
|
|
|
|
|
* :c:data:`h_apply_buffer_allocated`
|
|
|
|
|
* :c:data:`h_apply_buffer_lock`
|
|
|
|
|
* :c:data:`h_matrix_all_dets`
|
|
|
|
|
* :c:data:`h_matrix_cas`
|
|
|
|
|
* :c:data:`hf_bitmask`
|
|
|
|
|
* :c:data:`hf_energy`
|
|
|
|
|
* :c:data:`hf_exchange`
|
|
|
|
|
* :c:data:`hf_one_electron_energy`
|
|
|
|
|
* :c:data:`hf_two_electron_energy`
|
|
|
|
|
* :c:data:`i2radix_sort`
|
|
|
|
|
* :c:data:`i8radix_sort`
|
|
|
|
|
* :c:data:`i8radix_sort_big`
|
|
|
|
|
* :c:data:`i_bitmask_gen`
|
|
|
|
|
* :c:data:`i_h_hf_per_selectors`
|
|
|
|
|
* :c:data:`i_x1_new`
|
|
|
|
|
* :c:data:`i_x1_pol_mult_a1`
|
|
|
|
|
* :c:data:`i_x1_pol_mult_a2`
|
|
|
|
|
* :c:data:`i_x1_pol_mult_one_e`
|
|
|
|
|
* :c:data:`i_x1_pol_mult_recurs`
|
|
|
|
|
* :c:data:`i_x2_new`
|
|
|
|
|
* :c:data:`i_x2_pol_mult`
|
|
|
|
|
* :c:data:`i_x2_pol_mult_one_e`
|
|
|
|
|
* :c:data:`idx_cas`
|
|
|
|
|
* :c:data:`idx_non_cas`
|
|
|
|
|
* :c:data:`inact_bitmask`
|
|
|
|
|
* :c:data:`inact_virt_bitmask`
|
|
|
|
|
* :c:data:`index_final_points`
|
|
|
|
|
* :c:data:`index_final_points_reverse`
|
|
|
|
|
* :c:data:`index_holes_bitmask`
|
|
|
|
|
* :c:data:`index_particl_bitmask`
|
|
|
|
|
* :c:data:`inertia_tensor`
|
|
|
|
|
* :c:data:`inertia_tensor_eigenvalues`
|
|
|
|
|
* :c:data:`inertia_tensor_eigenvectors`
|
|
|
|
|
* :c:data:`initialize_pt2_e0_denominator`
|
|
|
|
|
* :c:data:`insert_into_mo_integrals_erf_map`
|
|
|
|
|
* :c:data:`insert_into_mo_integrals_map`
|
|
|
|
|
* :c:data:`int_erf_3_index`
|
|
|
|
|
* :c:data:`int_erf_3_index_exc`
|
|
|
|
|
* :c:data:`inv_int`
|
|
|
|
|
* :c:data:`inv_selectors_coef_hf`
|
|
|
|
|
* :c:data:`inv_selectors_coef_hf_squared`
|
|
|
|
|
* :c:data:`io_ao_integrals_e_n`
|
|
|
|
|
* :c:data:`io_ao_integrals_kinetic`
|
|
|
|
|
* :c:data:`io_ao_integrals_overlap`
|
|
|
|
|
* :c:data:`io_ao_integrals_pseudo`
|
|
|
|
|
* :c:data:`io_ao_one_e_integrals`
|
|
|
|
|
* :c:data:`io_ao_two_e_integrals`
|
|
|
|
|
* :c:data:`io_ao_two_e_integrals_erf`
|
|
|
|
|
* :c:data:`io_mo_integrals_e_n`
|
|
|
|
|
* :c:data:`io_mo_integrals_kinetic`
|
|
|
|
|
* :c:data:`io_mo_integrals_pseudo`
|
|
|
|
|
* :c:data:`io_mo_one_e_integrals`
|
|
|
|
|
* :c:data:`io_mo_two_e_integrals`
|
|
|
|
|
* :c:data:`io_mo_two_e_integrals_erf`
|
|
|
|
|
* :c:data:`iradix_sort`
|
|
|
|
|
* :c:data:`iradix_sort_big`
|
|
|
|
|
* :c:data:`is_zmq_slave`
|
|
|
|
|
* :c:data:`ks_energy`
|
|
|
|
|
* :c:data:`l_to_character`
|
|
|
|
|
* :c:data:`level_shift`
|
|
|
|
|
* :c:data:`list_act`
|
|
|
|
|
* :c:data:`list_act_reverse`
|
|
|
|
|
* :c:data:`list_core`
|
|
|
|
|
* :c:data:`list_core_inact_act`
|
|
|
|
|
* :c:data:`list_core_inact_act_reverse`
|
|
|
|
|
* :c:data:`list_core_reverse`
|
|
|
|
|
* :c:data:`list_del`
|
|
|
|
|
* :c:data:`list_del_reverse`
|
|
|
|
|
* :c:data:`list_inact`
|
|
|
|
|
* :c:data:`list_inact_reverse`
|
|
|
|
|
* :c:data:`list_virt`
|
|
|
|
|
* :c:data:`list_virt_reverse`
|
|
|
|
|
* :c:data:`m_knowles`
|
|
|
|
|
* :c:data:`max_degree_exc`
|
|
|
|
|
* :c:data:`max_dim_diis`
|
|
|
|
|
* :c:data:`max_exc_pert`
|
|
|
|
|
* :c:data:`mo_class`
|
|
|
|
|
* :c:data:`mo_coef`
|
|
|
|
|
* :c:data:`mo_coef_begin_iteration`
|
|
|
|
|
* :c:data:`mo_coef_in_ao_ortho_basis`
|
|
|
|
|
* :c:data:`mo_coef_transp`
|
|
|
|
|
* :c:data:`mo_dipole_x`
|
|
|
|
|
* :c:data:`mo_dipole_y`
|
|
|
|
|
* :c:data:`mo_dipole_z`
|
|
|
|
|
* :c:data:`mo_guess_type`
|
|
|
|
|
* :c:data:`mo_integrals_cache`
|
|
|
|
|
* :c:data:`mo_integrals_cache_max`
|
|
|
|
|
* :c:data:`mo_integrals_cache_max_8`
|
|
|
|
|
* :c:data:`mo_integrals_cache_min`
|
|
|
|
|
* :c:data:`mo_integrals_cache_min_8`
|
|
|
|
|
* :c:data:`mo_integrals_erf_cache`
|
|
|
|
|
* :c:data:`mo_integrals_erf_cache_max`
|
|
|
|
|
* :c:data:`mo_integrals_erf_cache_min`
|
|
|
|
|
* :c:data:`mo_integrals_erf_map`
|
|
|
|
|
* :c:data:`mo_integrals_map`
|
|
|
|
|
* :c:data:`mo_integrals_n_e`
|
|
|
|
|
* :c:data:`mo_integrals_n_e_per_atom`
|
|
|
|
|
* :c:data:`mo_integrals_threshold`
|
|
|
|
|
* :c:data:`mo_kinetic_integrals`
|
|
|
|
|
* :c:data:`mo_label`
|
|
|
|
|
* :c:data:`mo_num`
|
|
|
|
|
* :c:data:`mo_occ`
|
|
|
|
|
* :c:data:`mo_one_e_integrals`
|
|
|
|
|
* :c:data:`mo_overlap`
|
|
|
|
|
* :c:data:`mo_pseudo_integrals`
|
|
|
|
|
* :c:data:`mo_spread_x`
|
|
|
|
|
* :c:data:`mo_spread_y`
|
|
|
|
|
* :c:data:`mo_spread_z`
|
|
|
|
|
* :c:data:`mo_two_e_int_erf_jj`
|
|
|
|
|
* :c:data:`mo_two_e_int_erf_jj_anti`
|
|
|
|
|
* :c:data:`mo_two_e_int_erf_jj_anti_from_ao`
|
|
|
|
|
* :c:data:`mo_two_e_int_erf_jj_exchange`
|
|
|
|
|
* :c:data:`mo_two_e_int_erf_jj_exchange_from_ao`
|
|
|
|
|
* :c:data:`mo_two_e_int_erf_jj_from_ao`
|
|
|
|
|
* :c:data:`mo_two_e_integral_jj_from_ao`
|
|
|
|
|
* :c:data:`mo_two_e_integrals_erf_in_map`
|
|
|
|
|
* :c:data:`mo_two_e_integrals_in_map`
|
|
|
|
|
* :c:data:`mo_two_e_integrals_jj`
|
|
|
|
|
* :c:data:`mo_two_e_integrals_jj_anti`
|
|
|
|
|
* :c:data:`mo_two_e_integrals_jj_anti_from_ao`
|
|
|
|
|
* :c:data:`mo_two_e_integrals_jj_exchange`
|
|
|
|
|
* :c:data:`mo_two_e_integrals_jj_exchange_from_ao`
|
|
|
|
|
* :c:data:`mo_two_e_integrals_vv_anti_from_ao`
|
|
|
|
|
* :c:data:`mo_two_e_integrals_vv_exchange_from_ao`
|
|
|
|
|
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
|
|
|
|
* :c:data:`mos_grad_in_r_array`
|
|
|
|
|
* :c:data:`mos_in_r_array`
|
|
|
|
|
* :c:data:`mos_in_r_array_transp`
|
|
|
|
|
* :c:data:`mos_lapl_in_r_array`
|
|
|
|
|
* :c:data:`mpi_bit_kind`
|
|
|
|
|
* :c:data:`mpi_initialized`
|
|
|
|
|
* :c:data:`mpi_master`
|
|
|
|
|
* :c:data:`mpi_rank`
|
|
|
|
|
* :c:data:`mpi_size`
|
|
|
|
|
* :c:data:`mu_erf`
|
|
|
|
|
* :c:data:`mu_erf_dft`
|
|
|
|
|
* :c:data:`n_act_orb`
|
|
|
|
|
* :c:data:`n_aos_max`
|
|
|
|
|
* :c:data:`n_cas_bitmask`
|
|
|
|
|
* :c:data:`n_core_inact_act_orb`
|
|
|
|
|
* :c:data:`n_core_inact_orb`
|
|
|
|
|
* :c:data:`n_core_orb`
|
|
|
|
|
* :c:data:`n_core_orb_allocate`
|
|
|
|
|
* :c:data:`n_del_orb`
|
|
|
|
|
* :c:data:`n_det`
|
|
|
|
|
* :c:data:`n_det_alpha_unique`
|
|
|
|
|
* :c:data:`n_det_beta_unique`
|
|
|
|
|
* :c:data:`n_det_cas`
|
|
|
|
|
* :c:data:`n_det_generators`
|
|
|
|
|
* :c:data:`n_det_iterations`
|
|
|
|
|
* :c:data:`n_det_max`
|
|
|
|
|
* :c:data:`n_det_max_full`
|
|
|
|
|
* :c:data:`n_det_non_cas`
|
|
|
|
|
* :c:data:`n_det_print_wf`
|
|
|
|
|
* :c:data:`n_det_selectors`
|
|
|
|
|
* :c:data:`n_double_exc_bitmasks`
|
|
|
|
|
* :c:data:`n_double_selectors`
|
|
|
|
|
* :c:data:`n_generators_bitmask`
|
|
|
|
|
* :c:data:`n_generators_bitmask_restart`
|
|
|
|
|
* :c:data:`n_inact_orb`
|
|
|
|
|
* :c:data:`n_inact_orb_allocate`
|
|
|
|
|
* :c:data:`n_int`
|
|
|
|
|
* :c:data:`n_it_scf_max`
|
|
|
|
|
* :c:data:`n_iter`
|
|
|
|
|
* :c:data:`n_occ_pattern`
|
|
|
|
|
* :c:data:`n_points_final_grid`
|
|
|
|
|
* :c:data:`n_points_grid_per_atom`
|
|
|
|
|
* :c:data:`n_points_integration_angular`
|
|
|
|
|
* :c:data:`n_points_integration_angular_lebedev`
|
|
|
|
|
* :c:data:`n_points_radial_grid`
|
|
|
|
|
* :c:data:`n_pt_max_i_x`
|
|
|
|
|
* :c:data:`n_pt_max_integrals`
|
|
|
|
|
* :c:data:`n_single_exc_bitmasks`
|
|
|
|
|
* :c:data:`n_states`
|
|
|
|
|
* :c:data:`n_states_diag`
|
|
|
|
|
* :c:data:`n_virt_orb`
|
|
|
|
|
* :c:data:`n_virt_orb_allocate`
|
|
|
|
|
* :c:data:`no_core_density`
|
|
|
|
|
* :c:data:`no_ivvv_integrals`
|
|
|
|
|
* :c:data:`no_vvv_integrals`
|
|
|
|
|
* :c:data:`no_vvvv_integrals`
|
|
|
|
|
* :c:data:`nproc`
|
|
|
|
|
* :c:data:`nthreads_davidson`
|
|
|
|
|
* :c:data:`nthreads_pt2`
|
|
|
|
|
* :c:data:`nucl_aos`
|
|
|
|
|
* :c:data:`nucl_aos_transposed`
|
|
|
|
|
* :c:data:`nucl_charge`
|
|
|
|
|
* :c:data:`nucl_charge_remove`
|
|
|
|
|
* :c:data:`nucl_coord`
|
|
|
|
|
* :c:data:`nucl_coord_transp`
|
|
|
|
|
* :c:data:`nucl_dist`
|
|
|
|
|
* :c:data:`nucl_dist_2`
|
|
|
|
|
* :c:data:`nucl_dist_inv`
|
|
|
|
|
* :c:data:`nucl_dist_vec_x`
|
|
|
|
|
* :c:data:`nucl_dist_vec_y`
|
|
|
|
|
* :c:data:`nucl_dist_vec_z`
|
|
|
|
|
* :c:data:`nucl_label`
|
|
|
|
|
* :c:data:`nucl_list_shell_aos`
|
|
|
|
|
* :c:data:`nucl_n_aos`
|
|
|
|
|
* :c:data:`nucl_num`
|
|
|
|
|
* :c:data:`nucl_num_shell_aos`
|
|
|
|
|
* :c:data:`nuclear_repulsion`
|
|
|
|
|
* :c:data:`one_body_dm_mo_alpha_one_det`
|
|
|
|
|
* :c:data:`one_body_dm_mo_beta_one_det`
|
|
|
|
|
* :c:data:`one_e_dm_alpha_ao_for_dft`
|
|
|
|
|
* :c:data:`one_e_dm_alpha_at_r`
|
|
|
|
|
* :c:data:`one_e_dm_alpha_in_r`
|
|
|
|
|
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
|
|
|
|
* :c:data:`one_e_dm_and_grad_beta_in_r`
|
|
|
|
|
* :c:data:`one_e_dm_ao_alpha`
|
|
|
|
|
* :c:data:`one_e_dm_ao_beta`
|
|
|
|
|
* :c:data:`one_e_dm_average_mo_for_dft`
|
|
|
|
|
* :c:data:`one_e_dm_beta_ao_for_dft`
|
|
|
|
|
* :c:data:`one_e_dm_beta_at_r`
|
|
|
|
|
* :c:data:`one_e_dm_beta_in_r`
|
|
|
|
|
* :c:data:`one_e_dm_dagger_mo_spin_index`
|
|
|
|
|
* :c:data:`one_e_dm_mo`
|
|
|
|
|
* :c:data:`one_e_dm_mo_alpha`
|
|
|
|
|
* :c:data:`one_e_dm_mo_alpha_average`
|
|
|
|
|
* :c:data:`one_e_dm_mo_alpha_for_dft`
|
|
|
|
|
* :c:data:`one_e_dm_mo_beta`
|
|
|
|
|
* :c:data:`one_e_dm_mo_beta_average`
|
|
|
|
|
* :c:data:`one_e_dm_mo_beta_for_dft`
|
|
|
|
|
* :c:data:`one_e_dm_mo_diff`
|
|
|
|
|
* :c:data:`one_e_dm_mo_for_dft`
|
|
|
|
|
* :c:data:`one_e_dm_mo_spin_index`
|
|
|
|
|
* :c:data:`one_e_energy`
|
|
|
|
|
* :c:data:`one_e_grad_2_dm_alpha_at_r`
|
|
|
|
|
* :c:data:`one_e_grad_2_dm_beta_at_r`
|
|
|
|
|
* :c:data:`one_e_spin_density_ao`
|
|
|
|
|
* :c:data:`one_e_spin_density_mo`
|
|
|
|
|
* :c:data:`only_expected_s2`
|
|
|
|
|
* :c:data:`output_cpu_time_0`
|
|
|
|
|
* :c:data:`output_wall_time_0`
|
|
|
|
|
* :c:data:`overlap_gaussian_xyz`
|
|
|
|
|
* :c:data:`phi_angular_integration_lebedev`
|
|
|
|
|
* :c:data:`pot_grad_c_alpha_ao_pbe`
|
|
|
|
|
* :c:data:`pot_grad_c_beta_ao_pbe`
|
|
|
|
|
* :c:data:`pot_grad_x_alpha_ao_pbe`
|
|
|
|
|
* :c:data:`pot_grad_x_beta_ao_pbe`
|
|
|
|
|
* :c:data:`pot_grad_xc_alpha_ao_pbe`
|
|
|
|
|
* :c:data:`pot_grad_xc_beta_ao_pbe`
|
|
|
|
|
* :c:data:`pot_scal_c_alpha_ao_pbe`
|
|
|
|
|
* :c:data:`pot_scal_c_beta_ao_pbe`
|
|
|
|
|
* :c:data:`pot_scal_x_alpha_ao_pbe`
|
|
|
|
|
* :c:data:`pot_scal_x_beta_ao_pbe`
|
|
|
|
|
* :c:data:`pot_scal_xc_alpha_ao_pbe`
|
|
|
|
|
* :c:data:`pot_scal_xc_beta_ao_pbe`
|
|
|
|
|
* :c:data:`pot_sr_grad_c_alpha_ao_pbe`
|
|
|
|
|
* :c:data:`pot_sr_grad_c_beta_ao_pbe`
|
|
|
|
|
* :c:data:`pot_sr_grad_x_alpha_ao_pbe`
|
|
|
|
|
* :c:data:`pot_sr_grad_x_beta_ao_pbe`
|
|
|
|
|
* :c:data:`pot_sr_grad_xc_alpha_ao_pbe`
|
|
|
|
|
* :c:data:`pot_sr_grad_xc_beta_ao_pbe`
|
|
|
|
|
* :c:data:`pot_sr_scal_c_alpha_ao_pbe`
|
|
|
|
|
* :c:data:`pot_sr_scal_c_beta_ao_pbe`
|
|
|
|
|
* :c:data:`pot_sr_scal_x_alpha_ao_pbe`
|
|
|
|
|
* :c:data:`pot_sr_scal_x_beta_ao_pbe`
|
|
|
|
|
* :c:data:`pot_sr_scal_xc_alpha_ao_pbe`
|
|
|
|
|
* :c:data:`pot_sr_scal_xc_beta_ao_pbe`
|
|
|
|
|
* :c:data:`potential_c_alpha_ao`
|
|
|
|
|
* :c:data:`potential_c_alpha_ao_lda`
|
|
|
|
|
* :c:data:`potential_c_alpha_ao_none`
|
|
|
|
|
* :c:data:`potential_c_alpha_ao_pbe`
|
|
|
|
|
* :c:data:`potential_c_alpha_ao_sr_lda`
|
|
|
|
|
* :c:data:`potential_c_alpha_ao_sr_pbe`
|
|
|
|
|
* :c:data:`potential_c_alpha_mo`
|
|
|
|
|
* :c:data:`potential_c_beta_ao`
|
|
|
|
|
* :c:data:`potential_c_beta_ao_lda`
|
|
|
|
|
* :c:data:`potential_c_beta_ao_none`
|
|
|
|
|
* :c:data:`potential_c_beta_ao_pbe`
|
|
|
|
|
* :c:data:`potential_c_beta_ao_sr_lda`
|
|
|
|
|
* :c:data:`potential_c_beta_ao_sr_pbe`
|
|
|
|
|
* :c:data:`potential_c_beta_mo`
|
|
|
|
|
* :c:data:`potential_sr_c_alpha_ao_lda`
|
|
|
|
|
* :c:data:`potential_sr_c_alpha_ao_pbe`
|
|
|
|
|
* :c:data:`potential_sr_c_beta_ao_lda`
|
|
|
|
|
* :c:data:`potential_sr_c_beta_ao_pbe`
|
|
|
|
|
* :c:data:`potential_sr_x_alpha_ao_lda`
|
|
|
|
|
* :c:data:`potential_sr_x_alpha_ao_pbe`
|
|
|
|
|
* :c:data:`potential_sr_x_beta_ao_lda`
|
|
|
|
|
* :c:data:`potential_sr_x_beta_ao_pbe`
|
|
|
|
|
* :c:data:`potential_sr_xc_alpha_ao_lda`
|
|
|
|
|
* :c:data:`potential_sr_xc_alpha_ao_pbe`
|
|
|
|
|
* :c:data:`potential_sr_xc_beta_ao_lda`
|
|
|
|
|
* :c:data:`potential_sr_xc_beta_ao_pbe`
|
|
|
|
|
* :c:data:`potential_x_alpha_ao`
|
|
|
|
|
* :c:data:`potential_x_alpha_ao_lda`
|
|
|
|
|
* :c:data:`potential_x_alpha_ao_none`
|
|
|
|
|
* :c:data:`potential_x_alpha_ao_pbe`
|
|
|
|
|
* :c:data:`potential_x_alpha_ao_sr_lda`
|
|
|
|
|
* :c:data:`potential_x_alpha_ao_sr_pbe`
|
|
|
|
|
* :c:data:`potential_x_alpha_mo`
|
|
|
|
|
* :c:data:`potential_x_beta_ao`
|
|
|
|
|
* :c:data:`potential_x_beta_ao_lda`
|
|
|
|
|
* :c:data:`potential_x_beta_ao_none`
|
|
|
|
|
* :c:data:`potential_x_beta_ao_pbe`
|
|
|
|
|
* :c:data:`potential_x_beta_ao_sr_lda`
|
|
|
|
|
* :c:data:`potential_x_beta_ao_sr_pbe`
|
|
|
|
|
* :c:data:`potential_x_beta_mo`
|
|
|
|
|
* :c:data:`potential_xc_alpha_ao`
|
|
|
|
|
* :c:data:`potential_xc_alpha_ao_lda`
|
|
|
|
|
* :c:data:`potential_xc_alpha_ao_none`
|
|
|
|
|
* :c:data:`potential_xc_alpha_ao_pbe`
|
|
|
|
|
* :c:data:`potential_xc_alpha_ao_sr_lda`
|
|
|
|
|
* :c:data:`potential_xc_alpha_ao_sr_pbe`
|
|
|
|
|
* :c:data:`potential_xc_alpha_mo`
|
|
|
|
|
* :c:data:`potential_xc_beta_ao`
|
|
|
|
|
* :c:data:`potential_xc_beta_ao_lda`
|
|
|
|
|
* :c:data:`potential_xc_beta_ao_none`
|
|
|
|
|
* :c:data:`potential_xc_beta_ao_pbe`
|
|
|
|
|
* :c:data:`potential_xc_beta_ao_sr_lda`
|
|
|
|
|
* :c:data:`potential_xc_beta_ao_sr_pbe`
|
|
|
|
|
* :c:data:`potential_xc_beta_mo`
|
|
|
|
|
* :c:data:`pseudo_dz_k`
|
|
|
|
|
* :c:data:`pseudo_dz_k_transp`
|
|
|
|
|
* :c:data:`pseudo_dz_kl`
|
|
|
|
|
* :c:data:`pseudo_dz_kl_transp`
|
|
|
|
|
* :c:data:`pseudo_grid_rmax`
|
|
|
|
|
* :c:data:`pseudo_grid_size`
|
|
|
|
|
* :c:data:`pseudo_klocmax`
|
|
|
|
|
* :c:data:`pseudo_kmax`
|
|
|
|
|
* :c:data:`pseudo_lmax`
|
|
|
|
|
* :c:data:`pseudo_n_k`
|
|
|
|
|
* :c:data:`pseudo_n_k_transp`
|
|
|
|
|
* :c:data:`pseudo_n_kl`
|
|
|
|
|
* :c:data:`pseudo_n_kl_transp`
|
|
|
|
|
* :c:data:`pseudo_v_k`
|
|
|
|
|
* :c:data:`pseudo_v_k_transp`
|
|
|
|
|
* :c:data:`pseudo_v_kl`
|
|
|
|
|
* :c:data:`pseudo_v_kl_transp`
|
|
|
|
|
* :c:data:`psi_average_norm_contrib`
|
|
|
|
|
* :c:data:`psi_average_norm_contrib_sorted`
|
|
|
|
|
* :c:data:`psi_bilinear_matrix`
|
|
|
|
|
* :c:data:`psi_bilinear_matrix_columns`
|
|
|
|
|
* :c:data:`psi_bilinear_matrix_columns_loc`
|
|
|
|
|
* :c:data:`psi_bilinear_matrix_order`
|
|
|
|
|
* :c:data:`psi_bilinear_matrix_order_reverse`
|
|
|
|
|
* :c:data:`psi_bilinear_matrix_order_transp_reverse`
|
|
|
|
|
* :c:data:`psi_bilinear_matrix_rows`
|
|
|
|
|
* :c:data:`psi_bilinear_matrix_transp_columns`
|
|
|
|
|
* :c:data:`psi_bilinear_matrix_transp_order`
|
|
|
|
|
* :c:data:`psi_bilinear_matrix_transp_rows`
|
|
|
|
|
* :c:data:`psi_bilinear_matrix_transp_rows_loc`
|
|
|
|
|
* :c:data:`psi_bilinear_matrix_transp_values`
|
|
|
|
|
* :c:data:`psi_bilinear_matrix_values`
|
|
|
|
|
* :c:data:`psi_cas`
|
|
|
|
|
* :c:data:`psi_cas_coef`
|
|
|
|
|
* :c:data:`psi_cas_coef_sorted_bit`
|
|
|
|
|
* :c:data:`psi_cas_energy`
|
|
|
|
|
* :c:data:`psi_cas_energy_diagonalized`
|
|
|
|
|
* :c:data:`psi_cas_sorted_bit`
|
|
|
|
|
* :c:data:`psi_coef`
|
|
|
|
|
* :c:data:`psi_coef_cas_diagonalized`
|
|
|
|
|
* :c:data:`psi_coef_generators`
|
|
|
|
|
* :c:data:`psi_coef_max`
|
|
|
|
|
* :c:data:`psi_coef_min`
|
|
|
|
|
* :c:data:`psi_coef_sorted`
|
|
|
|
|
* :c:data:`psi_coef_sorted_bit`
|
|
|
|
|
* :c:data:`psi_coef_sorted_gen`
|
|
|
|
|
* :c:data:`psi_det`
|
|
|
|
|
* :c:data:`psi_det_alpha`
|
|
|
|
|
* :c:data:`psi_det_alpha_unique`
|
|
|
|
|
* :c:data:`psi_det_beta`
|
|
|
|
|
* :c:data:`psi_det_beta_unique`
|
|
|
|
|
* :c:data:`psi_det_generators`
|
|
|
|
|
* :c:data:`psi_det_hii`
|
|
|
|
|
* :c:data:`psi_det_size`
|
|
|
|
|
* :c:data:`psi_det_sorted`
|
|
|
|
|
* :c:data:`psi_det_sorted_bit`
|
|
|
|
|
* :c:data:`psi_det_sorted_gen`
|
|
|
|
|
* :c:data:`psi_det_sorted_gen_order`
|
|
|
|
|
* :c:data:`psi_det_sorted_order`
|
|
|
|
|
* :c:data:`psi_dft_energy_h_core`
|
|
|
|
|
* :c:data:`psi_dft_energy_kinetic`
|
|
|
|
|
* :c:data:`psi_dft_energy_nuclear_elec`
|
|
|
|
|
* :c:data:`psi_energy`
|
|
|
|
|
* :c:data:`psi_energy_h_core`
|
|
|
|
|
* :c:data:`psi_energy_two_e`
|
|
|
|
|
* :c:data:`psi_energy_with_nucl_rep`
|
|
|
|
|
* :c:data:`psi_non_cas`
|
|
|
|
|
* :c:data:`psi_non_cas_coef`
|
|
|
|
|
* :c:data:`psi_non_cas_coef_sorted_bit`
|
|
|
|
|
* :c:data:`psi_non_cas_sorted_bit`
|
|
|
|
|
* :c:data:`psi_occ_pattern`
|
|
|
|
|
* :c:data:`psi_occ_pattern_hii`
|
|
|
|
|
* :c:data:`psi_s2`
|
|
|
|
|
* :c:data:`psi_selectors`
|
|
|
|
|
* :c:data:`psi_selectors_coef`
|
|
|
|
|
* :c:data:`psi_selectors_coef_transp`
|
|
|
|
|
* :c:data:`psi_selectors_diag_h_mat`
|
|
|
|
|
* :c:data:`psi_selectors_size`
|
|
|
|
|
* :c:data:`pt2_cw`
|
|
|
|
|
* :c:data:`pt2_e0_denominator`
|
|
|
|
|
* :c:data:`pt2_f`
|
|
|
|
|
* :c:data:`pt2_iterations`
|
|
|
|
|
* :c:data:`pt2_j`
|
|
|
|
|
* :c:data:`pt2_max`
|
|
|
|
|
* :c:data:`pt2_mindetinfirstteeth`
|
|
|
|
|
* :c:data:`pt2_n_0`
|
|
|
|
|
* :c:data:`pt2_n_tasks`
|
|
|
|
|
* :c:data:`pt2_n_tasks_max`
|
|
|
|
|
* :c:data:`pt2_n_teeth`
|
|
|
|
|
* :c:data:`pt2_r`
|
|
|
|
|
* :c:data:`pt2_relative_error`
|
|
|
|
|
* :c:data:`pt2_stoch_istate`
|
|
|
|
|
* :c:data:`pt2_u`
|
|
|
|
|
* :c:data:`pt2_u_0`
|
|
|
|
|
* :c:data:`pt2_w`
|
|
|
|
|
* :c:data:`pt2_w_t`
|
|
|
|
|
* :c:data:`qp_kill_filename`
|
|
|
|
|
* :c:data:`qp_max_mem`
|
|
|
|
|
* :c:data:`qp_run_address`
|
|
|
|
|
* :c:data:`qp_stop_filename`
|
|
|
|
|
* :c:data:`qp_stop_variable`
|
|
|
|
|
* :c:data:`read_ao_integrals_e_n`
|
|
|
|
|
* :c:data:`read_ao_integrals_kinetic`
|
|
|
|
|
* :c:data:`read_ao_integrals_overlap`
|
|
|
|
|
* :c:data:`read_ao_integrals_pseudo`
|
|
|
|
|
* :c:data:`read_ao_one_e_integrals`
|
|
|
|
|
* :c:data:`read_ao_two_e_integrals`
|
|
|
|
|
* :c:data:`read_ao_two_e_integrals_erf`
|
|
|
|
|
* :c:data:`read_mo_integrals_e_n`
|
|
|
|
|
* :c:data:`read_mo_integrals_kinetic`
|
|
|
|
|
* :c:data:`read_mo_integrals_pseudo`
|
|
|
|
|
* :c:data:`read_mo_one_e_integrals`
|
|
|
|
|
* :c:data:`read_mo_two_e_integrals`
|
|
|
|
|
* :c:data:`read_mo_two_e_integrals_erf`
|
|
|
|
|
* :c:data:`read_nuclear_repulsion`
|
|
|
|
|
* :c:data:`read_wf`
|
|
|
|
|
* :c:data:`rec__quicksort`
|
|
|
|
|
* :c:data:`rec_d_quicksort`
|
|
|
|
|
* :c:data:`rec_i2_quicksort`
|
|
|
|
|
* :c:data:`rec_i8_quicksort`
|
|
|
|
|
* :c:data:`rec_i_quicksort`
|
|
|
|
|
* :c:data:`ref_bitmask`
|
|
|
|
|
* :c:data:`ref_bitmask_e_n_energy`
|
|
|
|
|
* :c:data:`ref_bitmask_energy`
|
|
|
|
|
* :c:data:`ref_bitmask_energy_aa`
|
|
|
|
|
* :c:data:`ref_bitmask_energy_ab`
|
|
|
|
|
* :c:data:`ref_bitmask_energy_bb`
|
|
|
|
|
* :c:data:`ref_bitmask_kinetic_energy`
|
|
|
|
|
* :c:data:`ref_bitmask_one_e_energy`
|
|
|
|
|
* :c:data:`ref_bitmask_two_e_energy`
|
|
|
|
|
* :c:data:`ref_closed_shell_bitmask`
|
|
|
|
|
* :c:data:`reunion_of_bitmask`
|
|
|
|
|
* :c:data:`reunion_of_cas_inact_bitmask`
|
|
|
|
|
* :c:data:`reunion_of_core_inact_act_bitmask`
|
|
|
|
|
* :c:data:`reunion_of_core_inact_bitmask`
|
|
|
|
|
* :c:data:`rs_ks_energy`
|
|
|
|
|
* :c:data:`s2_eig`
|
|
|
|
|
* :c:data:`s2_matrix_all_dets`
|
|
|
|
|
* :c:data:`s2_values`
|
|
|
|
|
* :c:data:`s_half`
|
|
|
|
|
* :c:data:`s_half_inv`
|
|
|
|
|
* :c:data:`s_inv`
|
|
|
|
|
* :c:data:`s_mo_coef`
|
|
|
|
|
* :c:data:`s_z`
|
|
|
|
|
* :c:data:`s_z2_sz`
|
|
|
|
|
* :c:data:`same_xc_func`
|
|
|
|
|
* :c:data:`scf_algorithm`
|
|
|
|
|
* :c:data:`scf_density_matrix_ao`
|
|
|
|
|
* :c:data:`scf_density_matrix_ao_alpha`
|
|
|
|
|
* :c:data:`scf_density_matrix_ao_beta`
|
|
|
|
|
* :c:data:`scf_energy`
|
|
|
|
|
* :c:data:`select_max`
|
|
|
|
|
* :c:data:`selection_criterion`
|
|
|
|
|
* :c:data:`selection_criterion_factor`
|
|
|
|
|
* :c:data:`selection_criterion_min`
|
|
|
|
|
* :c:data:`selection_weight`
|
|
|
|
|
* :c:data:`short_range_hartree`
|
|
|
|
|
* :c:data:`short_range_hartree_operator`
|
|
|
|
|
* :c:data:`single_exc_bitmask`
|
|
|
|
|
* :c:data:`singles_alpha_csc`
|
|
|
|
|
* :c:data:`singles_alpha_csc_idx`
|
|
|
|
|
* :c:data:`singles_alpha_csc_size`
|
|
|
|
|
* :c:data:`singles_beta_csc`
|
|
|
|
|
* :c:data:`singles_beta_csc_idx`
|
|
|
|
|
* :c:data:`singles_beta_csc_size`
|
|
|
|
|
* :c:data:`size_select_max`
|
|
|
|
|
* :c:data:`slater_bragg_radii`
|
|
|
|
|
* :c:data:`slater_bragg_radii_per_atom`
|
|
|
|
|
* :c:data:`slater_bragg_radii_per_atom_ua`
|
|
|
|
|
* :c:data:`slater_bragg_radii_ua`
|
|
|
|
|
* :c:data:`slater_bragg_type_inter_distance`
|
|
|
|
|
* :c:data:`slater_bragg_type_inter_distance_ua`
|
|
|
|
|
* :c:data:`state_average_weight`
|
|
|
|
|
* :c:data:`state_following`
|
|
|
|
|
* :c:data:`target_energy`
|
|
|
|
|
* :c:data:`theta_angular_integration_lebedev`
|
|
|
|
|
* :c:data:`thresh_scf`
|
|
|
|
|
* :c:data:`threshold_davidson`
|
|
|
|
|
* :c:data:`threshold_diis`
|
|
|
|
|
* :c:data:`threshold_diis_nonzero`
|
|
|
|
|
* :c:data:`threshold_generators`
|
|
|
|
|
* :c:data:`threshold_selectors`
|
|
|
|
|
* :c:data:`trace_potential_xc`
|
|
|
|
|
* :c:data:`trace_v_h`
|
|
|
|
|
* :c:data:`trace_v_hxc`
|
|
|
|
|
* :c:data:`trace_v_xc`
|
|
|
|
|
* :c:data:`trace_v_xc_new`
|
|
|
|
|
* :c:data:`transpose`
|
|
|
|
|
* :c:data:`two_e_energy`
|
|
|
|
|
* :c:data:`unpaired_alpha_electrons`
|
|
|
|
|
* :c:data:`used_weight`
|
|
|
|
|
* :c:data:`var_pt2_ratio`
|
|
|
|
|
* :c:data:`variance_max`
|
|
|
|
|
* :c:data:`virt_bitmask`
|
|
|
|
|
* :c:data:`virt_bitmask_4`
|
|
|
|
|
* :c:data:`weight_at_r`
|
|
|
|
|
* :c:data:`weight_occ_pattern`
|
|
|
|
|
* :c:data:`weights_angular_integration_lebedev`
|
|
|
|
|
* :c:data:`weights_angular_points`
|
|
|
|
|
* :c:data:`write_ao_integrals_e_n`
|
|
|
|
|
* :c:data:`write_ao_integrals_kinetic`
|
|
|
|
|
* :c:data:`write_ao_integrals_overlap`
|
|
|
|
|
* :c:data:`write_ao_integrals_pseudo`
|
|
|
|
|
* :c:data:`write_ao_one_e_integrals`
|
|
|
|
|
* :c:data:`write_ao_two_e_integrals`
|
|
|
|
|
* :c:data:`write_ao_two_e_integrals_erf`
|
|
|
|
|
* :c:data:`write_mo_integrals_e_n`
|
|
|
|
|
* :c:data:`write_mo_integrals_kinetic`
|
|
|
|
|
* :c:data:`write_mo_integrals_pseudo`
|
|
|
|
|
* :c:data:`write_mo_one_e_integrals`
|
|
|
|
|
* :c:data:`write_mo_two_e_integrals`
|
|
|
|
|
* :c:data:`write_mo_two_e_integrals_erf`
|
|
|
|
|
* :c:data:`write_nuclear_repulsion`
|
|
|
|
|
* :c:data:`zmq_context`
|
|
|
|
|
* :c:data:`zmq_lock`
|
|
|
|
|
* :c:data:`zmq_port_start`
|
|
|
|
|
* :c:data:`zmq_socket_pair_inproc_address`
|
|
|
|
|
* :c:data:`zmq_socket_pull_inproc_address`
|
|
|
|
|
* :c:data:`zmq_socket_pull_tcp_address`
|
|
|
|
|
* :c:data:`zmq_socket_push_inproc_address`
|
|
|
|
|
* :c:data:`zmq_socket_push_tcp_address`
|
|
|
|
|
* :c:data:`zmq_socket_sub_tcp_address`
|
|
|
|
|
* :c:data:`zmq_state`
|
|
|
|
|
|
2019-01-25 11:39:31 +01:00
|
|
|
|
|
|
|
|
Index of Subroutines/Functions
|
|
|
|
|
------------------------------
|
|
|
|
|
|
2019-03-07 17:49:59 +01:00
|
|
|
.. hlist::
|
|
|
|
|
|
|
|
|
|
* :c:func:`a_coef`
|
|
|
|
|
* :c:func:`a_operator`
|
|
|
|
|
* :c:func:`a_operator_two_e`
|
|
|
|
|
* :c:func:`ac_operator`
|
|
|
|
|
* :c:func:`ac_operator_two_e`
|
|
|
|
|
* :c:func:`add_integrals_to_map`
|
|
|
|
|
* :c:func:`add_integrals_to_map_erf`
|
|
|
|
|
* :c:func:`add_integrals_to_map_no_exit_34`
|
|
|
|
|
* :c:func:`add_integrals_to_map_three_indices`
|
|
|
|
|
* :c:func:`add_poly`
|
|
|
|
|
* :c:func:`add_poly_multiply`
|
|
|
|
|
* :c:func:`add_task_to_taskserver`
|
|
|
|
|
* :c:func:`add_to_selection_buffer`
|
|
|
|
|
* :c:func:`ao_l4`
|
|
|
|
|
* :c:func:`ao_ortho_cano_to_ao`
|
|
|
|
|
* :c:func:`ao_power_index`
|
|
|
|
|
* :c:func:`ao_to_mo`
|
|
|
|
|
* :c:func:`ao_two_e_integral`
|
|
|
|
|
* :c:func:`ao_two_e_integral_erf`
|
|
|
|
|
* :c:func:`ao_two_e_integral_schwartz_accel`
|
|
|
|
|
* :c:func:`ao_two_e_integral_schwartz_accel_erf`
|
|
|
|
|
* :c:func:`ao_two_e_integrals_erf_in_map_collector`
|
|
|
|
|
* :c:func:`ao_two_e_integrals_erf_in_map_slave`
|
|
|
|
|
* :c:func:`ao_two_e_integrals_erf_in_map_slave_inproc`
|
|
|
|
|
* :c:func:`ao_two_e_integrals_erf_in_map_slave_tcp`
|
|
|
|
|
* :c:func:`ao_two_e_integrals_in_map_collector`
|
|
|
|
|
* :c:func:`ao_two_e_integrals_in_map_slave`
|
|
|
|
|
* :c:func:`ao_two_e_integrals_in_map_slave_inproc`
|
|
|
|
|
* :c:func:`ao_two_e_integrals_in_map_slave_tcp`
|
|
|
|
|
* :c:func:`ao_value`
|
|
|
|
|
* :c:func:`apply_excitation`
|
|
|
|
|
* :c:func:`apply_hole`
|
|
|
|
|
* :c:func:`apply_holes`
|
|
|
|
|
* :c:func:`apply_particle`
|
|
|
|
|
* :c:func:`apply_particles`
|
|
|
|
|
* :c:func:`apply_rotation`
|
|
|
|
|
* :c:func:`approx_dble`
|
|
|
|
|
* :c:func:`b_coef`
|
|
|
|
|
* :c:func:`berf`
|
|
|
|
|
* :c:func:`binom_func`
|
|
|
|
|
* :c:func:`bitstring_to_hexa`
|
|
|
|
|
* :c:func:`bitstring_to_list`
|
|
|
|
|
* :c:func:`bitstring_to_list_ab`
|
|
|
|
|
* :c:func:`bitstring_to_list_in_selection`
|
|
|
|
|
* :c:func:`bitstring_to_str`
|
|
|
|
|
* :c:func:`broadcast_chunks_bit_kind`
|
|
|
|
|
* :c:func:`broadcast_chunks_double`
|
|
|
|
|
* :c:func:`broadcast_chunks_integer`
|
|
|
|
|
* :c:func:`broadcast_chunks_integer8`
|
|
|
|
|
* :c:func:`build_fock_tmp`
|
|
|
|
|
* :c:func:`cell_function_becke`
|
|
|
|
|
* :c:func:`check_coherence_functional`
|
|
|
|
|
* :c:func:`check_mem`
|
|
|
|
|
* :c:func:`cis`
|
|
|
|
|
* :c:func:`cisd`
|
|
|
|
|
* :c:func:`clear_ao_erf_map`
|
|
|
|
|
* :c:func:`clear_ao_map`
|
|
|
|
|
* :c:func:`clear_bit_to_integer`
|
|
|
|
|
* :c:func:`clear_mo_erf_map`
|
|
|
|
|
* :c:func:`clear_mo_map`
|
|
|
|
|
* :c:func:`compute_ao_integrals_erf_jl`
|
|
|
|
|
* :c:func:`compute_ao_integrals_jl`
|
|
|
|
|
* :c:func:`compute_ao_two_e_integrals`
|
|
|
|
|
* :c:func:`compute_ao_two_e_integrals_erf`
|
|
|
|
|
* :c:func:`connect_to_taskserver`
|
|
|
|
|
* :c:func:`connected_to_ref`
|
|
|
|
|
* :c:func:`connected_to_ref_by_single`
|
|
|
|
|
* :c:func:`copy_h_apply_buffer_to_wf`
|
|
|
|
|
* :c:func:`copy_psi_bilinear_to_psi`
|
|
|
|
|
* :c:func:`create_guess`
|
|
|
|
|
* :c:func:`create_microlist`
|
|
|
|
|
* :c:func:`create_minilist`
|
|
|
|
|
* :c:func:`create_minilist_find_previous`
|
|
|
|
|
* :c:func:`create_selection_buffer`
|
|
|
|
|
* :c:func:`create_wf_of_psi_bilinear_matrix`
|
|
|
|
|
* :c:func:`damping_scf`
|
|
|
|
|
* :c:func:`davidson_collector`
|
|
|
|
|
* :c:func:`davidson_converged`
|
|
|
|
|
* :c:func:`davidson_diag_hjj_sjj`
|
|
|
|
|
* :c:func:`davidson_diag_hs2`
|
|
|
|
|
* :c:func:`davidson_pull_results`
|
|
|
|
|
* :c:func:`davidson_push_results`
|
|
|
|
|
* :c:func:`davidson_push_results_async_recv`
|
|
|
|
|
* :c:func:`davidson_push_results_async_send`
|
|
|
|
|
* :c:func:`davidson_run_slave`
|
|
|
|
|
* :c:func:`davidson_slave_inproc`
|
|
|
|
|
* :c:func:`davidson_slave_tcp`
|
|
|
|
|
* :c:func:`davidson_slave_work`
|
|
|
|
|
* :c:func:`dberfda`
|
|
|
|
|
* :c:func:`dble_fact`
|
|
|
|
|
* :c:func:`dble_fact_even`
|
|
|
|
|
* :c:func:`dble_fact_odd`
|
|
|
|
|
* :c:func:`dble_logfact`
|
|
|
|
|
* :c:func:`ddfact2`
|
|
|
|
|
* :c:func:`debug_det`
|
|
|
|
|
* :c:func:`debug_spindet`
|
|
|
|
|
* :c:func:`decode_exc`
|
|
|
|
|
* :c:func:`decode_exc_spin`
|
|
|
|
|
* :c:func:`delete_selection_buffer`
|
|
|
|
|
* :c:func:`density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r`
|
|
|
|
|
* :c:func:`derivative_knowles_function`
|
|
|
|
|
* :c:func:`det_inf`
|
|
|
|
|
* :c:func:`det_search_key`
|
|
|
|
|
* :c:func:`detcmp`
|
|
|
|
|
* :c:func:`deteq`
|
|
|
|
|
* :c:func:`diag_h_mat_elem`
|
|
|
|
|
* :c:func:`diag_h_mat_elem_fock`
|
|
|
|
|
* :c:func:`diag_h_mat_elem_one_e`
|
|
|
|
|
* :c:func:`diag_s_mat_elem`
|
|
|
|
|
* :c:func:`diag_wee_mat_elem`
|
|
|
|
|
* :c:func:`diagonalize_ci`
|
|
|
|
|
* :c:func:`diagonalize_h`
|
|
|
|
|
* :c:func:`disconnect_from_taskserver`
|
|
|
|
|
* :c:func:`disconnect_from_taskserver_state`
|
|
|
|
|
* :c:func:`dm_dft_alpha_beta_and_all_aos_at_r`
|
|
|
|
|
* :c:func:`dm_dft_alpha_beta_at_r`
|
|
|
|
|
* :c:func:`do_single_excitation`
|
|
|
|
|
* :c:func:`dpol`
|
|
|
|
|
* :c:func:`dpold`
|
|
|
|
|
* :c:func:`dpoldd`
|
|
|
|
|
* :c:func:`dset_order`
|
|
|
|
|
* :c:func:`dset_order_big`
|
|
|
|
|
* :c:func:`dsort`
|
|
|
|
|
* :c:func:`dump_ao_integrals`
|
|
|
|
|
* :c:func:`dump_ao_integrals_erf`
|
|
|
|
|
* :c:func:`dump_mo_integrals`
|
|
|
|
|
* :c:func:`ec_lda`
|
|
|
|
|
* :c:func:`ec_lda_sr`
|
|
|
|
|
* :c:func:`ec_only_lda_sr`
|
|
|
|
|
* :c:func:`ec_pbe_only`
|
|
|
|
|
* :c:func:`ec_pbe_sr`
|
|
|
|
|
* :c:func:`ecorrlr`
|
|
|
|
|
* :c:func:`ecpw`
|
|
|
|
|
* :c:func:`end_parallel_job`
|
|
|
|
|
* :c:func:`end_zmq_pair_socket`
|
|
|
|
|
* :c:func:`end_zmq_pull_socket`
|
|
|
|
|
* :c:func:`end_zmq_push_socket`
|
|
|
|
|
* :c:func:`end_zmq_sub_socket`
|
|
|
|
|
* :c:func:`end_zmq_to_qp_run_socket`
|
|
|
|
|
* :c:func:`erf0`
|
|
|
|
|
* :c:func:`eri`
|
|
|
|
|
* :c:func:`eri_erf`
|
|
|
|
|
* :c:func:`ex_lda`
|
|
|
|
|
* :c:func:`ex_lda_sr`
|
|
|
|
|
* :c:func:`ex_pbe_sr`
|
|
|
|
|
* :c:func:`ex_pbe_sr_only`
|
|
|
|
|
* :c:func:`example_becke_numerical_grid`
|
|
|
|
|
* :c:func:`example_bitmask`
|
|
|
|
|
* :c:func:`example_determinants`
|
|
|
|
|
* :c:func:`example_determinants_psi_det`
|
|
|
|
|
* :c:func:`extrapolate_data`
|
|
|
|
|
* :c:func:`f_function_becke`
|
|
|
|
|
* :c:func:`f_integral`
|
|
|
|
|
* :c:func:`fact`
|
|
|
|
|
* :c:func:`fci`
|
|
|
|
|
* :c:func:`fcidump`
|
|
|
|
|
* :c:func:`fill_buffer_double`
|
|
|
|
|
* :c:func:`fill_h_apply_buffer_no_selection`
|
|
|
|
|
* :c:func:`fill_h_apply_buffer_selection`
|
|
|
|
|
* :c:func:`filter_connected`
|
|
|
|
|
* :c:func:`filter_connected_i_h_psi0`
|
|
|
|
|
* :c:func:`filter_not_connected`
|
|
|
|
|
* :c:func:`find_rotation`
|
|
|
|
|
* :c:func:`four_idx_transform`
|
|
|
|
|
* :c:func:`g0d`
|
|
|
|
|
* :c:func:`g0dd`
|
|
|
|
|
* :c:func:`g0f`
|
|
|
|
|
* :c:func:`gammln`
|
|
|
|
|
* :c:func:`gammp`
|
|
|
|
|
* :c:func:`gauleg`
|
|
|
|
|
* :c:func:`gaussian_product`
|
|
|
|
|
* :c:func:`gaussian_product_x`
|
|
|
|
|
* :c:func:`gcf`
|
|
|
|
|
* :c:func:`generate_all_alpha_beta_det_products`
|
|
|
|
|
* :c:func:`get_all_spin_doubles`
|
|
|
|
|
* :c:func:`get_all_spin_doubles_1`
|
|
|
|
|
* :c:func:`get_all_spin_doubles_2`
|
|
|
|
|
* :c:func:`get_all_spin_doubles_3`
|
|
|
|
|
* :c:func:`get_all_spin_doubles_4`
|
|
|
|
|
* :c:func:`get_all_spin_doubles_n_int`
|
|
|
|
|
* :c:func:`get_all_spin_singles`
|
|
|
|
|
* :c:func:`get_all_spin_singles_1`
|
|
|
|
|
* :c:func:`get_all_spin_singles_2`
|
|
|
|
|
* :c:func:`get_all_spin_singles_3`
|
|
|
|
|
* :c:func:`get_all_spin_singles_4`
|
|
|
|
|
* :c:func:`get_all_spin_singles_and_doubles`
|
|
|
|
|
* :c:func:`get_all_spin_singles_and_doubles_1`
|
|
|
|
|
* :c:func:`get_all_spin_singles_and_doubles_2`
|
|
|
|
|
* :c:func:`get_all_spin_singles_and_doubles_3`
|
|
|
|
|
* :c:func:`get_all_spin_singles_and_doubles_4`
|
|
|
|
|
* :c:func:`get_all_spin_singles_and_doubles_n_int`
|
|
|
|
|
* :c:func:`get_all_spin_singles_n_int`
|
|
|
|
|
* :c:func:`get_ao_erf_map_size`
|
|
|
|
|
* :c:func:`get_ao_map_size`
|
|
|
|
|
* :c:func:`get_ao_two_e_integral`
|
|
|
|
|
* :c:func:`get_ao_two_e_integral_erf`
|
|
|
|
|
* :c:func:`get_ao_two_e_integrals`
|
|
|
|
|
* :c:func:`get_ao_two_e_integrals_erf`
|
|
|
|
|
* :c:func:`get_ao_two_e_integrals_erf_non_zero`
|
|
|
|
|
* :c:func:`get_ao_two_e_integrals_non_zero`
|
|
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* :c:func:`get_d0`
|
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* :c:func:`get_d1`
|
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|
* :c:func:`get_d2`
|
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|
|
* :c:func:`get_double_excitation`
|
|
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|
|
* :c:func:`get_double_excitation_spin`
|
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|
|
* :c:func:`get_excitation`
|
|
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|
|
* :c:func:`get_excitation_degree`
|
|
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|
|
* :c:func:`get_excitation_degree_spin`
|
|
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|
|
* :c:func:`get_excitation_degree_vector`
|
|
|
|
|
* :c:func:`get_excitation_degree_vector_double_alpha_beta`
|
|
|
|
|
* :c:func:`get_excitation_degree_vector_single`
|
|
|
|
|
* :c:func:`get_excitation_degree_vector_single_or_exchange`
|
|
|
|
|
* :c:func:`get_excitation_degree_vector_single_or_exchange_verbose`
|
|
|
|
|
* :c:func:`get_excitation_spin`
|
|
|
|
|
* :c:func:`get_index_in_psi_det_alpha_unique`
|
|
|
|
|
* :c:func:`get_index_in_psi_det_beta_unique`
|
|
|
|
|
* :c:func:`get_index_in_psi_det_sorted_bit`
|
|
|
|
|
* :c:func:`get_inverse`
|
|
|
|
|
* :c:func:`get_mask_phase`
|
|
|
|
|
* :c:func:`get_mo_erf_map_size`
|
|
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|
|
* :c:func:`get_mo_map_size`
|
|
|
|
|
* :c:func:`get_mo_two_e_integral_erf`
|
|
|
|
|
* :c:func:`get_mo_two_e_integrals`
|
|
|
|
|
* :c:func:`get_mo_two_e_integrals_coulomb_ii`
|
|
|
|
|
* :c:func:`get_mo_two_e_integrals_erf`
|
|
|
|
|
* :c:func:`get_mo_two_e_integrals_erf_coulomb_ii`
|
|
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|
|
* :c:func:`get_mo_two_e_integrals_erf_exch_ii`
|
|
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|
|
* :c:func:`get_mo_two_e_integrals_erf_i1j1`
|
|
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|
|
* :c:func:`get_mo_two_e_integrals_erf_ij`
|
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|
|
|
* :c:func:`get_mo_two_e_integrals_exch_ii`
|
|
|
|
|
* :c:func:`get_mo_two_e_integrals_i1j1`
|
|
|
|
|
* :c:func:`get_mo_two_e_integrals_ij`
|
|
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|
|
* :c:func:`get_occupation_from_dets`
|
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|
|
* :c:func:`get_phase`
|
|
|
|
|
* :c:func:`get_phase_bi`
|
|
|
|
|
* :c:func:`get_phasemask_bit`
|
|
|
|
|
* :c:func:`get_pseudo_inverse`
|
|
|
|
|
* :c:func:`get_s2`
|
|
|
|
|
* :c:func:`get_single_excitation`
|
|
|
|
|
* :c:func:`get_single_excitation_from_fock`
|
|
|
|
|
* :c:func:`get_single_excitation_spin`
|
|
|
|
|
* :c:func:`get_task_from_taskserver`
|
|
|
|
|
* :c:func:`get_tasks_from_taskserver`
|
|
|
|
|
* :c:func:`get_two_e_integral`
|
|
|
|
|
* :c:func:`get_uj_s2_ui`
|
|
|
|
|
* :c:func:`getmobiles`
|
|
|
|
|
* :c:func:`getunitandopen`
|
|
|
|
|
* :c:func:`give_all_aos_and_grad_and_lapl_at_r`
|
|
|
|
|
* :c:func:`give_all_aos_and_grad_at_r`
|
|
|
|
|
* :c:func:`give_all_aos_at_r`
|
|
|
|
|
* :c:func:`give_all_erf_kl_ao`
|
|
|
|
|
* :c:func:`give_all_mos_and_grad_and_lapl_at_r`
|
|
|
|
|
* :c:func:`give_all_mos_and_grad_at_r`
|
|
|
|
|
* :c:func:`give_all_mos_at_r`
|
|
|
|
|
* :c:func:`give_explicit_poly_and_gaussian`
|
|
|
|
|
* :c:func:`give_explicit_poly_and_gaussian_double`
|
|
|
|
|
* :c:func:`give_explicit_poly_and_gaussian_x`
|
|
|
|
|
* :c:func:`give_polynom_mult_center_x`
|
|
|
|
|
* :c:func:`give_polynomial_mult_center_one_e`
|
|
|
|
|
* :c:func:`gpw`
|
|
|
|
|
* :c:func:`grad_rho_ab_to_grad_rho_oc`
|
|
|
|
|
* :c:func:`gser`
|
|
|
|
|
* :c:func:`h_apply_cis`
|
|
|
|
|
* :c:func:`h_apply_cis_diexc`
|
|
|
|
|
* :c:func:`h_apply_cis_diexcorg`
|
|
|
|
|
* :c:func:`h_apply_cis_diexcp`
|
|
|
|
|
* :c:func:`h_apply_cis_monoexc`
|
|
|
|
|
* :c:func:`h_apply_cisd`
|
|
|
|
|
* :c:func:`h_apply_cisd_diexc`
|
|
|
|
|
* :c:func:`h_apply_cisd_diexcorg`
|
|
|
|
|
* :c:func:`h_apply_cisd_diexcp`
|
|
|
|
|
* :c:func:`h_apply_cisd_monoexc`
|
|
|
|
|
* :c:func:`h_s2_u_0_nstates_openmp`
|
|
|
|
|
* :c:func:`h_s2_u_0_nstates_openmp_work`
|
|
|
|
|
* :c:func:`h_s2_u_0_nstates_openmp_work_1`
|
|
|
|
|
* :c:func:`h_s2_u_0_nstates_openmp_work_2`
|
|
|
|
|
* :c:func:`h_s2_u_0_nstates_openmp_work_3`
|
|
|
|
|
* :c:func:`h_s2_u_0_nstates_openmp_work_4`
|
|
|
|
|
* :c:func:`h_s2_u_0_nstates_openmp_work_n_int`
|
|
|
|
|
* :c:func:`h_s2_u_0_nstates_zmq`
|
|
|
|
|
* :c:func:`h_s2_u_0_two_e_nstates_openmp`
|
|
|
|
|
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work`
|
|
|
|
|
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_1`
|
|
|
|
|
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_2`
|
|
|
|
|
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_3`
|
|
|
|
|
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_4`
|
|
|
|
|
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_n_int`
|
|
|
|
|
* :c:func:`hcore_guess`
|
|
|
|
|
* :c:func:`heap_dsort`
|
|
|
|
|
* :c:func:`heap_dsort_big`
|
|
|
|
|
* :c:func:`heap_i2sort`
|
|
|
|
|
* :c:func:`heap_i2sort_big`
|
|
|
|
|
* :c:func:`heap_i8sort`
|
|
|
|
|
* :c:func:`heap_i8sort_big`
|
|
|
|
|
* :c:func:`heap_isort`
|
|
|
|
|
* :c:func:`heap_isort_big`
|
|
|
|
|
* :c:func:`heap_sort`
|
|
|
|
|
* :c:func:`heap_sort_big`
|
|
|
|
|
* :c:func:`hermite`
|
|
|
|
|
* :c:func:`huckel_guess`
|
|
|
|
|
* :c:func:`i2set_order`
|
|
|
|
|
* :c:func:`i2set_order_big`
|
|
|
|
|
* :c:func:`i2sort`
|
|
|
|
|
* :c:func:`i8set_order`
|
|
|
|
|
* :c:func:`i8set_order_big`
|
|
|
|
|
* :c:func:`i8sort`
|
|
|
|
|
* :c:func:`i_h_j`
|
|
|
|
|
* :c:func:`i_h_j_double_alpha_beta`
|
|
|
|
|
* :c:func:`i_h_j_double_spin`
|
|
|
|
|
* :c:func:`i_h_j_mono_spin_one_e`
|
|
|
|
|
* :c:func:`i_h_j_one_e`
|
|
|
|
|
* :c:func:`i_h_j_s2`
|
|
|
|
|
* :c:func:`i_h_j_single_spin`
|
|
|
|
|
* :c:func:`i_h_j_two_e`
|
|
|
|
|
* :c:func:`i_h_j_verbose`
|
|
|
|
|
* :c:func:`i_h_psi`
|
|
|
|
|
* :c:func:`i_h_psi_minilist`
|
|
|
|
|
* :c:func:`i_s2_psi_minilist`
|
|
|
|
|
* :c:func:`i_wee_j_single`
|
|
|
|
|
* :c:func:`i_x1_pol_mult`
|
|
|
|
|
* :c:func:`initialize_bitmask_to_restart_ones`
|
|
|
|
|
* :c:func:`initialize_mo_coef_begin_iteration`
|
|
|
|
|
* :c:func:`insert_into_ao_integrals_erf_map`
|
|
|
|
|
* :c:func:`insert_into_ao_integrals_map`
|
|
|
|
|
* :c:func:`insertion_dsort`
|
|
|
|
|
* :c:func:`insertion_dsort_big`
|
|
|
|
|
* :c:func:`insertion_i2sort`
|
|
|
|
|
* :c:func:`insertion_i2sort_big`
|
|
|
|
|
* :c:func:`insertion_i8sort`
|
|
|
|
|
* :c:func:`insertion_i8sort_big`
|
|
|
|
|
* :c:func:`insertion_isort`
|
|
|
|
|
* :c:func:`insertion_isort_big`
|
|
|
|
|
* :c:func:`insertion_sort`
|
|
|
|
|
* :c:func:`insertion_sort_big`
|
|
|
|
|
* :c:func:`int_gaus_pol`
|
|
|
|
|
* :c:func:`integrale_new`
|
|
|
|
|
* :c:func:`integrale_new_erf`
|
|
|
|
|
* :c:func:`is_a_1h`
|
|
|
|
|
* :c:func:`is_a_1h1p`
|
|
|
|
|
* :c:func:`is_a_1h2p`
|
|
|
|
|
* :c:func:`is_a_1p`
|
|
|
|
|
* :c:func:`is_a_2h`
|
|
|
|
|
* :c:func:`is_a_2h1p`
|
|
|
|
|
* :c:func:`is_a_2p`
|
|
|
|
|
* :c:func:`is_a_two_holes_two_particles`
|
|
|
|
|
* :c:func:`is_connected_to`
|
|
|
|
|
* :c:func:`is_connected_to_by_single`
|
|
|
|
|
* :c:func:`is_i_in_virtual`
|
|
|
|
|
* :c:func:`is_in_wavefunction`
|
|
|
|
|
* :c:func:`is_spin_flip_possible`
|
|
|
|
|
* :c:func:`is_the_hole_in_det`
|
|
|
|
|
* :c:func:`is_the_particl_in_det`
|
|
|
|
|
* :c:func:`iset_order`
|
|
|
|
|
* :c:func:`iset_order_big`
|
|
|
|
|
* :c:func:`isort`
|
|
|
|
|
* :c:func:`knowles_function`
|
|
|
|
|
* :c:func:`ks_scf`
|
|
|
|
|
* :c:func:`lapack_diag`
|
|
|
|
|
* :c:func:`lapack_diagd`
|
|
|
|
|
* :c:func:`list_to_bitstring`
|
|
|
|
|
* :c:func:`load_ao_integrals`
|
|
|
|
|
* :c:func:`load_ao_integrals_erf`
|
|
|
|
|
* :c:func:`load_mo_integrals`
|
|
|
|
|
* :c:func:`load_mo_integrals_erf`
|
|
|
|
|
* :c:func:`logfact`
|
|
|
|
|
* :c:func:`lowercase`
|
|
|
|
|
* :c:func:`make_s2_eigenfunction`
|
|
|
|
|
* :c:func:`make_selection_buffer_s2`
|
|
|
|
|
* :c:func:`map_load_from_disk`
|
|
|
|
|
* :c:func:`map_save_to_disk`
|
|
|
|
|
* :c:func:`memory_of_double`
|
|
|
|
|
* :c:func:`memory_of_int`
|
|
|
|
|
* :c:func:`merge_selection_buffers`
|
|
|
|
|
* :c:func:`mix_mo_jk`
|
|
|
|
|
* :c:func:`mo_as_eigvectors_of_mo_matrix`
|
|
|
|
|
* :c:func:`mo_as_svd_vectors_of_mo_matrix`
|
|
|
|
|
* :c:func:`mo_as_svd_vectors_of_mo_matrix_eig`
|
|
|
|
|
* :c:func:`mo_to_ao`
|
|
|
|
|
* :c:func:`mo_to_ao_no_overlap`
|
|
|
|
|
* :c:func:`mo_two_e_integral`
|
|
|
|
|
* :c:func:`mo_two_e_integral_erf`
|
|
|
|
|
* :c:func:`mo_two_e_integrals_erf_index`
|
|
|
|
|
* :c:func:`mo_two_e_integrals_index`
|
|
|
|
|
* :c:func:`modify_bitmasks_for_hole`
|
|
|
|
|
* :c:func:`modify_bitmasks_for_hole_in_out`
|
|
|
|
|
* :c:func:`modify_bitmasks_for_particl`
|
|
|
|
|
* :c:func:`molden`
|
|
|
|
|
* :c:func:`mpi_print`
|
|
|
|
|
* :c:func:`multiply_poly`
|
|
|
|
|
* :c:func:`n_pt_sup`
|
|
|
|
|
* :c:func:`nai_pol_mult`
|
|
|
|
|
* :c:func:`nai_pol_mult_erf`
|
|
|
|
|
* :c:func:`nai_pol_mult_erf_ao`
|
|
|
|
|
* :c:func:`new_parallel_job`
|
|
|
|
|
* :c:func:`new_zmq_pair_socket`
|
|
|
|
|
* :c:func:`new_zmq_pull_socket`
|
|
|
|
|
* :c:func:`new_zmq_push_socket`
|
|
|
|
|
* :c:func:`new_zmq_sub_socket`
|
|
|
|
|
* :c:func:`new_zmq_to_qp_run_socket`
|
|
|
|
|
* :c:func:`normalize`
|
|
|
|
|
* :c:func:`number_of_holes`
|
|
|
|
|
* :c:func:`number_of_holes_verbose`
|
|
|
|
|
* :c:func:`number_of_particles`
|
|
|
|
|
* :c:func:`number_of_particles_verbose`
|
|
|
|
|
* :c:func:`occ_pattern_of_det`
|
|
|
|
|
* :c:func:`occ_pattern_search_key`
|
|
|
|
|
* :c:func:`occ_pattern_to_dets`
|
|
|
|
|
* :c:func:`occ_pattern_to_dets_size`
|
|
|
|
|
* :c:func:`ortho_canonical`
|
|
|
|
|
* :c:func:`ortho_lowdin`
|
|
|
|
|
* :c:func:`ortho_qr`
|
|
|
|
|
* :c:func:`ortho_qr_unblocked`
|
|
|
|
|
* :c:func:`orthonormalize_mos`
|
|
|
|
|
* :c:func:`overlap_bourrin_deriv_x`
|
|
|
|
|
* :c:func:`overlap_bourrin_dipole`
|
|
|
|
|
* :c:func:`overlap_bourrin_spread`
|
|
|
|
|
* :c:func:`overlap_bourrin_x`
|
|
|
|
|
* :c:func:`overlap_gaussian_x`
|
|
|
|
|
* :c:func:`overlap_x_abs`
|
|
|
|
|
* :c:func:`past_d1`
|
|
|
|
|
* :c:func:`past_d2`
|
|
|
|
|
* :c:func:`perturb_buffer_by_mono_dummy`
|
|
|
|
|
* :c:func:`perturb_buffer_by_mono_epstein_nesbet`
|
|
|
|
|
* :c:func:`perturb_buffer_by_mono_epstein_nesbet_2x2`
|
|
|
|
|
* :c:func:`perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag`
|
|
|
|
|
* :c:func:`perturb_buffer_by_mono_moller_plesset`
|
|
|
|
|
* :c:func:`perturb_buffer_by_mono_qdpt`
|
|
|
|
|
* :c:func:`perturb_buffer_dummy`
|
|
|
|
|
* :c:func:`perturb_buffer_epstein_nesbet`
|
|
|
|
|
* :c:func:`perturb_buffer_epstein_nesbet_2x2`
|
|
|
|
|
* :c:func:`perturb_buffer_epstein_nesbet_2x2_no_ci_diag`
|
|
|
|
|
* :c:func:`perturb_buffer_moller_plesset`
|
|
|
|
|
* :c:func:`perturb_buffer_qdpt`
|
|
|
|
|
* :c:func:`primitive_value`
|
|
|
|
|
* :c:func:`print_ci_vectors`
|
|
|
|
|
* :c:func:`print_det`
|
|
|
|
|
* :c:func:`print_e_conv`
|
|
|
|
|
* :c:func:`print_extrapolated_energy`
|
|
|
|
|
* :c:func:`print_generators_bitmasks_holes`
|
|
|
|
|
* :c:func:`print_generators_bitmasks_holes_for_one_generator`
|
|
|
|
|
* :c:func:`print_generators_bitmasks_particles`
|
|
|
|
|
* :c:func:`print_generators_bitmasks_particles_for_one_generator`
|
|
|
|
|
* :c:func:`print_memory_usage`
|
|
|
|
|
* :c:func:`print_spindet`
|
|
|
|
|
* :c:func:`print_summary`
|
|
|
|
|
* :c:func:`print_wf`
|
|
|
|
|
* :c:func:`provide_all_mo_integrals_erf`
|
|
|
|
|
* :c:func:`provide_everything`
|
|
|
|
|
* :c:func:`pt2`
|
|
|
|
|
* :c:func:`pt2_collector`
|
|
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* :c:func:`pt2_dummy`
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* :c:func:`pt2_epstein_nesbet`
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* :c:func:`pt2_epstein_nesbet_2x2`
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* :c:func:`pt2_epstein_nesbet_2x2_no_ci_diag`
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* :c:func:`pt2_find_sample`
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* :c:func:`pt2_find_sample_lr`
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* :c:func:`pt2_moller_plesset`
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* :c:func:`pt2_qdpt`
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* :c:func:`pt2_slave_inproc`
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* :c:func:`pull_pt2`
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* :c:func:`pull_pt2_results`
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* :c:func:`pull_selection_results`
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* :c:func:`push_integrals`
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* :c:func:`push_pt2`
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* :c:func:`push_pt2_results`
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* :c:func:`push_pt2_results_async_recv`
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* :c:func:`push_pt2_results_async_send`
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* :c:func:`push_selection_results`
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* :c:func:`qp_stop`
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* :c:func:`qrpa`
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* :c:func:`qrpad`
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* :c:func:`qrpadd`
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* :c:func:`quick_dsort`
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* :c:func:`quick_i2sort`
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* :c:func:`quick_i8sort`
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* :c:func:`quick_isort`
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* :c:func:`quick_sort`
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* :c:func:`read_dets`
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* :c:func:`recentered_poly2`
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* :c:func:`remove_duplicates_in_psi_det`
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* :c:func:`remove_duplicates_in_selection_buffer`
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* :c:func:`remove_small_contributions`
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* :c:func:`reorder_core_orb`
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* :c:func:`reset_zmq_addresses`
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* :c:func:`resident_memory`
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* :c:func:`resize_h_apply_buffer`
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* :c:func:`rho_ab_to_rho_oc`
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* :c:func:`rho_oc_to_rho_ab`
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* :c:func:`rint`
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* :c:func:`rint1`
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* :c:func:`rint_large_n`
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* :c:func:`rint_sum`
|
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* :c:func:`rinteg`
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* :c:func:`rintgauss`
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* :c:func:`roothaan_hall_scf`
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* :c:func:`routine`
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* :c:func:`routine_e_conv`
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* :c:func:`routine_example_psi_det`
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* :c:func:`routine_save_one_e_dm`
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* :c:func:`rs_ks_scf`
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* :c:func:`run`
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* :c:func:`run_cipsi`
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* :c:func:`run_pt2_slave`
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* :c:func:`run_pt2_slave_large`
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* :c:func:`run_pt2_slave_small`
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* :c:func:`run_selection_slave`
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* :c:func:`run_slave_cipsi`
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* :c:func:`run_slave_main`
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* :c:func:`run_stochastic_cipsi`
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* :c:func:`s2_u_0`
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* :c:func:`s2_u_0_nstates`
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* :c:func:`sabpartial`
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* :c:func:`save_energy`
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|
* :c:func:`save_erf_two_e_integrals_ao`
|
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|
* :c:func:`save_erf_two_e_integrals_mo`
|
|
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* :c:func:`save_erf_two_e_ints_ao_into_ints_ao`
|
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* :c:func:`save_erf_two_e_ints_mo_into_ints_mo`
|
|
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|
* :c:func:`save_iterations`
|
|
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|
* :c:func:`save_mos`
|
|
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|
* :c:func:`save_mos_truncated`
|
|
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|
|
* :c:func:`save_natorb`
|
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|
* :c:func:`save_natural_mos`
|
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* :c:func:`save_one_e_dm`
|
|
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|
|
* :c:func:`save_ortho_mos`
|
|
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|
* :c:func:`save_ref_determinant`
|
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|
* :c:func:`save_wavefunction`
|
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|
|
* :c:func:`save_wavefunction_general`
|
|
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|
|
* :c:func:`save_wavefunction_specified`
|
|
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|
|
* :c:func:`save_wavefunction_truncated`
|
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|
|
* :c:func:`save_wavefunction_unsorted`
|
|
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|
|
* :c:func:`scf`
|
|
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|
|
* :c:func:`select_connected`
|
|
|
|
|
* :c:func:`select_singles_and_doubles`
|
|
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|
|
* :c:func:`selection_collector`
|
|
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|
|
* :c:func:`selection_slave_inproc`
|
|
|
|
|
* :c:func:`set_bit_to_integer`
|
|
|
|
|
* :c:func:`set_bitmask_hole_as_input`
|
|
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|
|
* :c:func:`set_bitmask_particl_as_input`
|
|
|
|
|
* :c:func:`set_natural_mos`
|
|
|
|
|
* :c:func:`set_order`
|
|
|
|
|
* :c:func:`set_order_big`
|
|
|
|
|
* :c:func:`single_excitation_wee`
|
|
|
|
|
* :c:func:`sort`
|
|
|
|
|
* :c:func:`sort_dets_ab`
|
|
|
|
|
* :c:func:`sort_dets_ab_v`
|
|
|
|
|
* :c:func:`sort_dets_ba_v`
|
|
|
|
|
* :c:func:`sort_dets_by_det_search_key`
|
|
|
|
|
* :c:func:`sort_selection_buffer`
|
|
|
|
|
* :c:func:`sorted_dnumber`
|
|
|
|
|
* :c:func:`sorted_i2number`
|
|
|
|
|
* :c:func:`sorted_i8number`
|
|
|
|
|
* :c:func:`sorted_inumber`
|
|
|
|
|
* :c:func:`sorted_number`
|
|
|
|
|
* :c:func:`spin_det_search_key`
|
|
|
|
|
* :c:func:`splash_pq`
|
|
|
|
|
* :c:func:`spot_isinwf`
|
|
|
|
|
* :c:func:`step_function_becke`
|
|
|
|
|
* :c:func:`svd`
|
|
|
|
|
* :c:func:`switch_qp_run_to_master`
|
|
|
|
|
* :c:func:`tamiser`
|
|
|
|
|
* :c:func:`task_done_to_taskserver`
|
|
|
|
|
* :c:func:`tasks_done_to_taskserver`
|
|
|
|
|
* :c:func:`testteethbuilding`
|
|
|
|
|
* :c:func:`total_memory`
|
|
|
|
|
* :c:func:`two_e_integrals_index`
|
|
|
|
|
* :c:func:`two_e_integrals_index_reverse`
|
|
|
|
|
* :c:func:`u_0_h_u_0`
|
|
|
|
|
* :c:func:`u_0_h_u_0_two_e`
|
|
|
|
|
* :c:func:`u_0_s2_u_0`
|
|
|
|
|
* :c:func:`u_dot_u`
|
|
|
|
|
* :c:func:`u_dot_v`
|
|
|
|
|
* :c:func:`v_e_n`
|
|
|
|
|
* :c:func:`v_grad_rho_oc_to_v_grad_rho_ab`
|
|
|
|
|
* :c:func:`v_phi`
|
|
|
|
|
* :c:func:`v_r`
|
|
|
|
|
* :c:func:`v_rho_ab_to_v_rho_oc`
|
|
|
|
|
* :c:func:`v_rho_oc_to_v_rho_ab`
|
|
|
|
|
* :c:func:`v_theta`
|
|
|
|
|
* :c:func:`vcorrlr`
|
|
|
|
|
* :c:func:`wait_for_next_state`
|
|
|
|
|
* :c:func:`wait_for_state`
|
|
|
|
|
* :c:func:`wait_for_states`
|
|
|
|
|
* :c:func:`wall_time`
|
|
|
|
|
* :c:func:`wallis`
|
|
|
|
|
* :c:func:`wf_of_psi_bilinear_matrix`
|
|
|
|
|
* :c:func:`write_bool`
|
|
|
|
|
* :c:func:`write_double`
|
|
|
|
|
* :c:func:`write_git_log`
|
|
|
|
|
* :c:func:`write_int`
|
|
|
|
|
* :c:func:`write_integrals_erf`
|
|
|
|
|
* :c:func:`write_spindeterminants`
|
|
|
|
|
* :c:func:`write_time`
|
|
|
|
|
* :c:func:`zmq_abort`
|
|
|
|
|
* :c:func:`zmq_delete_task`
|
|
|
|
|
* :c:func:`zmq_delete_task_async_recv`
|
|
|
|
|
* :c:func:`zmq_delete_task_async_send`
|
|
|
|
|
* :c:func:`zmq_delete_tasks`
|
|
|
|
|
* :c:func:`zmq_delete_tasks_async_recv`
|
|
|
|
|
* :c:func:`zmq_delete_tasks_async_send`
|
|
|
|
|
* :c:func:`zmq_get8_dvector`
|
|
|
|
|
* :c:func:`zmq_get8_ivector`
|
|
|
|
|
* :c:func:`zmq_get_dmatrix`
|
|
|
|
|
* :c:func:`zmq_get_dvector`
|
|
|
|
|
* :c:func:`zmq_get_i8matrix`
|
|
|
|
|
* :c:func:`zmq_get_imatrix`
|
|
|
|
|
* :c:func:`zmq_get_int`
|
|
|
|
|
* :c:func:`zmq_get_int_nompi`
|
|
|
|
|
* :c:func:`zmq_get_ivector`
|
|
|
|
|
* :c:func:`zmq_get_n_det`
|
|
|
|
|
* :c:func:`zmq_get_n_det_alpha_unique`
|
|
|
|
|
* :c:func:`zmq_get_n_det_beta_unique`
|
|
|
|
|
* :c:func:`zmq_get_n_det_generators`
|
|
|
|
|
* :c:func:`zmq_get_n_det_selectors`
|
|
|
|
|
* :c:func:`zmq_get_n_states`
|
|
|
|
|
* :c:func:`zmq_get_n_states_diag`
|
|
|
|
|
* :c:func:`zmq_get_psi`
|
|
|
|
|
* :c:func:`zmq_get_psi_bilinear`
|
|
|
|
|
* :c:func:`zmq_get_psi_bilinear_matrix_columns`
|
|
|
|
|
* :c:func:`zmq_get_psi_bilinear_matrix_order`
|
|
|
|
|
* :c:func:`zmq_get_psi_bilinear_matrix_rows`
|
|
|
|
|
* :c:func:`zmq_get_psi_bilinear_matrix_values`
|
|
|
|
|
* :c:func:`zmq_get_psi_coef`
|
|
|
|
|
* :c:func:`zmq_get_psi_det`
|
|
|
|
|
* :c:func:`zmq_get_psi_det_alpha_unique`
|
|
|
|
|
* :c:func:`zmq_get_psi_det_beta_unique`
|
|
|
|
|
* :c:func:`zmq_get_psi_det_size`
|
|
|
|
|
* :c:func:`zmq_get_psi_notouch`
|
|
|
|
|
* :c:func:`zmq_port`
|
|
|
|
|
* :c:func:`zmq_pt2`
|
|
|
|
|
* :c:func:`zmq_put8_dvector`
|
|
|
|
|
* :c:func:`zmq_put8_ivector`
|
|
|
|
|
* :c:func:`zmq_put_dmatrix`
|
|
|
|
|
* :c:func:`zmq_put_dvector`
|
|
|
|
|
* :c:func:`zmq_put_i8matrix`
|
|
|
|
|
* :c:func:`zmq_put_imatrix`
|
|
|
|
|
* :c:func:`zmq_put_int`
|
|
|
|
|
* :c:func:`zmq_put_ivector`
|
|
|
|
|
* :c:func:`zmq_put_n_det`
|
|
|
|
|
* :c:func:`zmq_put_n_det_alpha_unique`
|
|
|
|
|
* :c:func:`zmq_put_n_det_beta_unique`
|
|
|
|
|
* :c:func:`zmq_put_n_det_generators`
|
|
|
|
|
* :c:func:`zmq_put_n_det_selectors`
|
|
|
|
|
* :c:func:`zmq_put_n_states`
|
|
|
|
|
* :c:func:`zmq_put_n_states_diag`
|
|
|
|
|
* :c:func:`zmq_put_psi`
|
|
|
|
|
* :c:func:`zmq_put_psi_bilinear`
|
|
|
|
|
* :c:func:`zmq_put_psi_bilinear_matrix_columns`
|
|
|
|
|
* :c:func:`zmq_put_psi_bilinear_matrix_order`
|
|
|
|
|
* :c:func:`zmq_put_psi_bilinear_matrix_rows`
|
|
|
|
|
* :c:func:`zmq_put_psi_bilinear_matrix_values`
|
|
|
|
|
* :c:func:`zmq_put_psi_coef`
|
|
|
|
|
* :c:func:`zmq_put_psi_det`
|
|
|
|
|
* :c:func:`zmq_put_psi_det_alpha_unique`
|
|
|
|
|
* :c:func:`zmq_put_psi_det_beta_unique`
|
|
|
|
|
* :c:func:`zmq_put_psi_det_size`
|
|
|
|
|
* :c:func:`zmq_selection`
|
|
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|
|
* :c:func:`zmq_set_running`
|
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|
